dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate

C15H24O4 — CID 122178994

IUPACdimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate
SMILESCCCCCC/C=C/C(C(=O)OC)=C(\C)C(=O)OC
InChIInChI=1S/C15H24O4/c1-5-6-7-8-9-10-11-13(15(17)19-4)12(2)14(16)18-3/h10-11H,5-9H2,1-4H3/b11-10+,13-12-
InChIKeyQCRRJUQBFFRPNW-MRBUWEIXSA-N
MW268.35 g/mol
LogP3.18
Rot. Bonds8

About dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate

dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate (PubChem CID 122178994) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate
PubChem CID122178994
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namedimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate
SMILESCCCCCC/C=C/C(C(=O)OC)=C(\C)C(=O)OC
InChIInChI=1S/C15H24O4/c1-5-6-7-8-9-10-11-13(15(17)19-4)12(2)14(16)18-3/h10-11H,5-9H2,1-4H3/b11-10+,13-12-
InChIKeyQCRRJUQBFFRPNW-MRBUWEIXSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate (CID 122178994) is dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate is CCCCCC/C=C/C(C(=O)OC)=C(\C)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate?
The InChIKey is QCRRJUQBFFRPNW-MRBUWEIXSA-N. The full InChI is InChI=1S/C15H24O4/c1-5-6-7-8-9-10-11-13(15(17)19-4)12(2)14(16)18-3/h10-11H,5-9H2,1-4H3/b11-10+,13-12-.
What are the key properties of dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate?
dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate has a molecular weight of 268.35 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-methyl-3-[(E)-oct-1-enyl]but-2-enedioate is sourced from PubChem (CID 122178994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).